2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C55H105NO8P+ — CID 138172610

About 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138172610) has the molecular formula C55H105NO8P+ and a molecular weight of 939.42 g/mol. Its IUPAC name is 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138172610
• Molecular Formula: C55H105NO8P+
• Molecular Weight: 939.42 g/mol
• Exact Mass: 938.76
• IUPAC Name: 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C55H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-32-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3,4)5)64-55(58)48-46-44-42-40-38-36-34-31-25-23-21-19-17-15-13-11-9-7-2/h17,19,23-26,53H,6-16,18,20-22,27-52H2,1-5H3/p+1/b19-17-,25-23-,26-24-
• InChIKey: HUKJUKYJTOIWMI-IIRWCJMTSA-O
• XLogP: 16.42
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.42
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138172610) is 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is HUKJUKYJTOIWMI-IIRWCJMTSA-O. The full InChI is InChI=1S/C55H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-32-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3,4)5)64-55(58)48-46-44-42-40-38-36-34-31-25-23-21-19-17-15-13-11-9-7-2/h17,19,23-26,53H,6-16,18,20-22,27-52H2,1-5H3/p+1/b19-17-,25-23-,26-24-.

What are the key properties of 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 939.42 g/mol, XLogP of 16.42, 50 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138172610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).